4-nitro-1,3-diphenyl-2H-cycloocta[c]pyrrole

C22H16N2O2 — CID 71404947

IUPAC4-nitro-1,3-diphenyl-2H-cycloocta[c]pyrrole
SMILESO=[N+]([O-])C1=CC=CC=Cc2c(-c3ccccc3)[nH]c(-c3ccccc3)c21
InChIInChI=1S/C22H16N2O2/c25-24(26)19-15-9-3-8-14-18-20(19)22(17-12-6-2-7-13-17)23-21(18)16-10-4-1-5-11-16/h1-15,23H
InChIKeyVKUFAAJTDPEVMW-UHFFFAOYSA-N
MW340.38 g/mol
LogP5.55
Rot. Bonds3

About 4-nitro-1,3-diphenyl-2H-cycloocta[c]pyrrole

4-nitro-1,3-diphenyl-2H-cycloocta[c]pyrrole (PubChem CID 71404947) has the molecular formula C22H16N2O2 and a molecular weight of 340.38 g/mol. Its IUPAC name is 4-nitro-1,3-diphenyl-2H-cycloocta[c]pyrrole.

Molecular Properties

Compound Name4-nitro-1,3-diphenyl-2H-cycloocta[c]pyrrole
PubChem CID71404947
Molecular FormulaC22H16N2O2
Molecular Weight340.38 g/mol
Exact Mass340.12
IUPAC Name4-nitro-1,3-diphenyl-2H-cycloocta[c]pyrrole
SMILESO=[N+]([O-])C1=CC=CC=Cc2c(-c3ccccc3)[nH]c(-c3ccccc3)c21
InChIInChI=1S/C22H16N2O2/c25-24(26)19-15-9-3-8-14-18-20(19)22(17-12-6-2-7-13-17)23-21(18)16-10-4-1-5-11-16/h1-15,23H
InChIKeyVKUFAAJTDPEVMW-UHFFFAOYSA-N
XLogP5.55
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.38
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(3-nitrophenyl)-2,3-diphenyl-1H-pyrrole
CID 102369150
7-nitro-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin
CID 132547396
1,2,3,4-tetranitro-5-(2,3,4,5,6-pentanitrophenyl)-6-phenylbenzene
CID 22253780
2-(3,4-dimethylphenyl)-3-iodo-4-nitro-5-phenyl-1H-pyrrole
CID 102106407
3-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole-2-thione
CID 23629013
4-(4-nitrophenyl)-2-[4-[4-(4-nitrophenyl)-5-phenyl-1H-imidazol-2-yl]phenyl]-5-phenyl-1H-imidazole
CID 135420019
1-(2-methyl-4-nitro-5-phenyl-1H-pyrrol-3-yl)ethanone
CID 14616639
7-(2-chloro-6-nitrophenyl)-2,3-diphenyl-1H-indole
CID 156627187
3-(2-nitrophenyl)-2-phenyl-1H-indole-5-carbonitrile
CID 102257074
3-methyl-2-(4-nitrophenyl)-1H-indole
CID 132544245
4-nitro-2,3,5,6-tetraphenylphenol
CID 118436800
2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-5-(4-methylphenyl)-3,4-diphenyl-1H-pyrrole
CID 145108250

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1,3-diphenyl-2H-cycloocta[c]pyrrole?
The IUPAC name of 4-nitro-1,3-diphenyl-2H-cycloocta[c]pyrrole (CID 71404947) is 4-nitro-1,3-diphenyl-2H-cycloocta[c]pyrrole.
What is the SMILES notation for 4-nitro-1,3-diphenyl-2H-cycloocta[c]pyrrole?
The canonical SMILES for 4-nitro-1,3-diphenyl-2H-cycloocta[c]pyrrole is O=[N+]([O-])C1=CC=CC=Cc2c(-c3ccccc3)[nH]c(-c3ccccc3)c21.
What is the InChIKey of 4-nitro-1,3-diphenyl-2H-cycloocta[c]pyrrole?
The InChIKey is VKUFAAJTDPEVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O2/c25-24(26)19-15-9-3-8-14-18-20(19)22(17-12-6-2-7-13-17)23-21(18)16-10-4-1-5-11-16/h1-15,23H.
What are the key properties of 4-nitro-1,3-diphenyl-2H-cycloocta[c]pyrrole?
4-nitro-1,3-diphenyl-2H-cycloocta[c]pyrrole has a molecular weight of 340.38 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1,3-diphenyl-2H-cycloocta[c]pyrrole is sourced from PubChem (CID 71404947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).